Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 2Ingredient: 1Links: 2
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 3392
- Core Entity Id
- 6956
- Source Entity Count
- 1
- Preferred Name
- 3,4-dihydroxyphenyl ethanol ketone
- Name En
- Pubchem Id
- 22134444
- Smiles Canonical
- C1=CC(=C(C=C1C(=O)CO)O)O
- Molecular Formula
- C8H8O4
- Molecular Weight
- 168.1480
- Inchikey
- LNZSKFZHPHBUDI-UHFFFAOYSA-N
- Inchi
- InChI=1S/C8H8O4/c9-4-8(12)5-1-2-6(10)7(11)3-5/h1-3,9-11H,4H2
- Isomeric Smiles
- C1=CC(=C(C=C1C(=O)CO)O)O
- Cas Id
- Ob Score
- 56.7898
- Mol Logp
- 0.2728
- Num H Donors
- 3
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.4370
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
1-(3,4-Dihydroxyphenyl)-2-Hydroxyethanone
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
3,4-Dihydroxyphenyl Ethanol Ketone
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
1-(3,4-Dihydroxyphenyl)-2-Hydroxyethanone
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
1-(3,4-dihydroxyphenyl)-2-hydroxyethanone
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
1-(3,4-dihydroxyphenyl)-2-hydroxyethanone
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
1-(3,4-dihydroxyphenyl)-2-hydroxyethanone
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
1-(3,4-dihydroxyphenyl)-2-hydroxyethanone
Role
preferred
Source
TCMBank
Preferred
Yes
Name
3,4-Dihydroxyphenyl Ethanol Ketone
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
3,4-dihydroxyphenyl ethanol ketone
Role
preferred
Source
TCMBank
Preferred
Yes
Name
3,4-dihydroxyphenyl ethanol ketone
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
3,4-dihydroxyphenyl ethanol ketone
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
1-(3,4-Dihydroxyphenyl)-2-hydroxyethanone
Role
alias
Source
itcmdb_public
Preferred
No
Name
1-(3,4-Dihydroxyphenyl)-2-hydroxyethanone
Role
alias
Source
HERB_v2
Preferred
No
Name
1-(3,4-dihydroxyphenyl)-2-hydroxy-ethanone
Role
alias
Source
TCMBank
Preferred
No
Name
1-(3,4-dihydroxyphenyl)-2-hydroxyethan-1-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
1-(3,4-dihydroxyphenyl)-2-hydroxyethan-1-one
Role
alias
Source
HERB_v2
Preferred
No
Name
2-Hydroxy-3',4'-dihydroxyacetophenone
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-Hydroxy-3',4'-dihydroxyacetophenone
Role
alias
Source
HERB_v2
Preferred
No
Name
29477-54-1
Role
alias
Source
HERB_v2
Preferred
No
Name
29477-54-1
Role
alias
Source
itcmdb_public
Preferred
No
Name
3,4-dihydroxyphenyl ethanol ketone
Role
alias
Source
HERB_v2
Preferred
No
Name
3,4-dihydroxyphenyl ethanol ketone
Role
alias
Source
itcmdb_public
Preferred
No
Name
4-hydroxyacetyl-catechol
Role
alias
Source
itcmdb_public
Preferred
No
Name
4-hydroxyacetyl-catechol
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID001285227
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID001285227
Role
alias
Source
itcmdb_public
Preferred
No
Name
LNZSKFZHPHBUDI-UHFFFAOYSA-N
Role
alias
Source
itcmdb_public
Preferred
No
Name
LNZSKFZHPHBUDI-UHFFFAOYSA-N
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL105705
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL105705
Role
alias
Source
itcmdb_public
Preferred
No
Name
ZB0704
Role
alias
Source
HERB_v2
Preferred
No
Name
ZB0704
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
1-(3,4-Dihydroxyphenyl)-2-Hydroxyethanone1-(3,4-dihydroxyphenyl)-2-hydroxy-ethanone1-(3,4-dihydroxyphenyl)-2-hydroxyethan-1-one2-Hydroxy-3',4'-dihydroxyacetophenone29477-54-14-hydroxyacetyl-catecholDTXSID001285227LNZSKFZHPHBUDI-UHFFFAOYSA-NSCHEMBL105705ZB0704
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN001029HBIN007420
Tcmid
42145
Tcmsp
MOL007043
Sym Map
SMIT08555SMIT20994
Pub Chem
22134444
Tcmbank
TCMBANKIN000256TCMBANKIN018378
Etcm Ingredient
1-(3,4-dihydroxyphenyl)-2-hydroxyethanone
Itcmdb Generated
ITX-INGREDIENT-B72BB1285A7AITX-INGREDIENT-BB14B1C8BF30
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C8H8O4/c9-4-8(12)5-1-2-6(10)7(11)3-5/h1-3,9-11H,4H2
Mol Wt
168.148
Smiles
C1=CC(=C(C=C1C(=O)CO)O)O
Mol Log P
0.2727999999999998
Version
v1,v2v2
In Ch Ikey
LNZSKFZHPHBUDI-UHFFFAOYSA-N
Ob Score
56.7897556456.78975656.79
Suppress
0
Num Hdonors
3
Drug Likeness
0.437
Num Hacceptors
4
Isomeric Smiles
C1=CC(=C(C=C1C(=O)CO)O)O
Molecule Weight
168.16
Canonical Smiles
C1=CC(=C(C=C1C(=O)CO)O)O
Herb Alias Names
29477-54-12-Hydroxy-3',4'-dihydroxyacetophenone3,4-dihydroxyphenyl ethanol ketone1-(3,4-dihydroxyphenyl)-2-hydroxyethan-1-one4-hydroxyacetyl-catecholSCHEMBL105705LNZSKFZHPHBUDI-UHFFFAOYSA-NDTXSID001285227ZB0704
Molecular Weight
168.040
Molecular Weight
168.15 g/mol
Molecular Formula
C8H8O4
Molecular Formula
C8H8O4
Molecular Formula
C8H8O4
Num Rotatable Bonds
2
Fda Maximum Daily Dose (Fdamdd)
0.019
Quantitative Estimate Of Drug Likeness（Qed）
0.437